Due to polymeric wear debris causing osteolysis from polymer, metal ions causing metallosis from metal, and brittle characteristic causing fracture failure from ceramic in the application on bearing of total hip prosthesis requires the availability of new material options as a solution to these problems. Polycrystalline diamond (PCD) has the potential to become the selected material for hard-on-hard bearing in view of its advantages in terms of mechanical properties and biocompatibility. The present study contributes to confirming the potential of PCD to replace metals and ceramics for hard-on-hard bearing through von Mises stress investigations. A computational simulation using a 2D axisymmetric finite element model of hard-on-hard bearing under gait loading has been performed. The percentage of maximum von Mises stress to respective yield strength from PCD-on-PCD is the lowest at 2.47%, with CoCrMo (cobalt chromium molybdenum)-on-CoCrMo at 10.79%, and AlO (aluminium oxide)-on-AlO at 13.49%. This confirms that the use of PCD as a hard-on-hard bearing material is the safest option compared to the investigated metal and ceramic hard-on-hard bearings from the mechanical perspective.