Cavitation usually appears in aircraft fuel system, which is significant for the operation of engine. Uncontrollable cavitation will cause cavitation erosion to the units of fuel system, while the controllable cavitation can enhance the turbulence of fuel and improve the engine performance. This work along with molecular dynamics was used to simulate the cavitation in RP-3 jet fuel with different temperatures and pressures. The influence of fuel temperature and pressure on cavitation characteristics was studied. It is indicated that the higher the temperature is, the more easily the RP-3 jet fuel cavitate. Furthermore, the influence of pressure on cavitation can be divided into two periods. The lower the fuel pressure is, the faster the occurrence and development of cavitation in RP-3 jet fuel. When the temperature and pressure of the RP-3 jet fuel are set at the region between the line δ = 0 and δ = 10%, the cavitation erosion can be almost ignored, and the dispersion of fuel droplets is almost the best.