Pu-Pu, Pu-U and U-U interatomic potentials must be known in molecular dynamics (MD) calculation of the effects of U recoil nucleus produced by self irradiation on physical properties and phase stability in δ-Pu. Because of the lack of experimental data for fitting Pu-U and U-U potentials, electronic states and potential data of PuU and U₂ molecules are obtained by ab initio calculations with B3LYP hybrid exchange-correlation functional. The valence electrons of Pu and U atoms are treated with contraction basis sets, and the cores are approximated with relativistic effective core potential. The results show that electronic states for the ground states are X¹¹Σ_u⁺ and X⁹Σ_g⁺. The pair potential data are fitted with the Murrell-Sorbie analytical potential function. The LDA+U calculations on the Pu-U intermetallic compound are performed with Perdew and Wang exchange-correlation functional at the spin-polarized level. The material parameters, such as the cohesive energies, elastic constants, and bulk modulus, are used to fit the 0-K universal Rose EOS, so the Pu-U EAM potential model is obtained.