To overcome the limitations of low hydrogen production efficiency in conventional control approaches for proton exchange membrane (PEM) electrolysis systems, a novel multivariable model predictive control (MPC) strategy integrated with an improved gray wolf optimization (IGWO) algorithm is proposed in this paper. First, a comprehensive mathematical model of the PEM electrolysis system is established, incorporating a dynamic coupling model that captures the complex interactions among current density, operating temperature, system pressure, and hydrogen production efficiency. Second, the nonlinear efficiency model is linearized through a robust weighted least squares approach, incorporating operational constraints for temperature and pressure. This linearized framework facilitates the development of a state-space model with current density, temperature, and pressure as manipulated variables, targeting hydrogen production efficiency as the controlled output. Third, the optimization problem of hydrogen production efficiency is transformed into a quadratic programming problem through the MPC framework enhancement. An upgraded gray wolf optimization algorithm featuring a dynamic convergence factor adjustment mechanism that improves computational efficiency of weight matrix optimization in MPC is proposed. The integration of the IGWO algorithm with the MPC framework establishes a dual-loop collaborative control architecture (IGWO-MPC) that synergistically combines predictive modeling with intelligent optimization. Finally, the performance improvements are validated by simulation experiments. Compared to conventional proportional-integral-derivative control, the IGWO-MPC architecture achieves 4.6% higher hydrogen production power, 5.3% reduction in thermal power loss, 5.3% efficiency enhancement over 24 h, and a 6.7% increase in daily hydrogen yield. When benchmarked against traditional MPC, IGWO-MPC maintains superior performance with 1.9% greater hydrogen production power, 2.1% lower thermal losses, 2.4% efficiency improvement, and 4.89% higher daily output.