The most serious consequence of reactor accident is that the radioactive fission products are dispersed into the environment. To study the distribution characteristics of radioactive fission product iodine in the containment under severe accident conditions, this paper assumes that the fission product iodine is released from the primary system into the containment due to the occurrence of severe accident in the nuclear power plant (NPP). Then, using the accident source term evaluation code (ASTEC), this study builds a containment construction model for the NPP, sets the boundary conditions, and calculates the chemical form, chemical properties, distribution, and change trends of different compounds, of the fission product iodine under different pH values, with or without silver (Ag) injection and under gaseous radiation conditions. The results show that the production of volatile iodine in the containment can be inhibited under alkaline conditions; the silver can promote the iodine trap in the liquid phase and reduce the iodine volatility; and the gaseous radiation environment can promote the formation of gaseous CH3I and IOx. As a result, this study can provide guidance for the removal of radioactive iodine in the containment under serious accidents.