Prostate cancer is one of the most common cancers affecting men worldwide. Owing to late diagnosis, the mortality rate associated with prostate cancer remains relatively high. Traditional diagnostic methods are, in most cases, unfriendly to patients or have diagnostic lag defects. Further diagnosis requires prostate biopsy. The most common biomarker is prostate-specific antigen, which is quantified as the content of the prostate health index to describe the risk of prostate cancer. Traditional biochemical analysis methods are costly, time-consuming, and lack specificity. They are also limited by the detection range, preventing high sensitivity. The exploration of novel biomarkers has identified several promising alternatives. The development of integrated nanomaterial technology provides a feasible potential method for the rapid, sensitive and non-invasive determination of these biological markers and assists in the optimisation of imaging diagnosis, which is expected to solve the current challenges in the diagnosis of prostate cancer. This paper reviews the advances in the diagnostic screening and imaging of prostate cancer using nanostructure-based biofunctional sensors, probes and contrast agents such as gold nanoparticles, upconversion nanoparticles, quantum dots, and magnetic nanoparticles. It also highlights the potential of emerging paradigms in nanoarchitectonics to definitive cancer diagnosis.