This paper presents the temperature distribution and deformation characteristics of O-ring groove geometry in which is strongly related the sealing performance of pressure vessels. A working gas in pressure vessel may be heated by a heater and pressurized by a gas compressor. Thus, the pressure vessel should keep high Pressure and temperature for a limited working period. For these operation conditions, the working gas in pressure vessels should not leak to the air by two O-rings with a rectangular groove. The FEM computed results indicate that the thermal and mechanical properties of metal sealing material is very important for stopping a leakage of hot gas in a vessel. Based on the results, high thermal conductive and low mechanical strength material is recommended as a metal sealing one. This may improve the sealing characteristics of O-ring sealing mechanism with a rectangular groove, which reduces the sealing gap between a flange and a cylinder and the width of O-ring groove.