Abstract: Computational method on energy distribution of primary knock-on atom (PKA) produced by neutron radiation was built in the paper. Based on the DBCN card in MCNP, reaction position, reaction type and energy transfer between neutrons and atoms were recorded. According to statistic of these data, energy and space distributions of PKAs were obtained. The method resolves preferably randomicity of random number and efficiency of random sampling computation. The results show small statistical fluctuation and well statistical. Three-dimensional figure of energy and space distribution of PKAs were obtained, which would be important to evaluate radiation capability of materials and study radiation damage by neutrons.