Using the GULP program,a computer simulation has been performed to fit out the potential parameters of PbMoO4(PMO) based on the potential parameters of PbWO4 and the transferability of potential parameters.The lattice energy,the intrinsic defects formation energies and the defects cluster binding energies are calculated.The calculation results show that the intrinsic defects in PMO should be V2 O-V2-Pb pairs as well as F color centers and the [V2 O-V2-Pb] pairs and [ V2 O 2e] are the electricity compensate mechanism.