The geometrical structures, front orbital energies and enthalpies of formation (ΔH_f) of 14 kinds of 1, 2, 4, 5-tetrazine polycyclic ring derivatives were studied using density functional theory (DFT) and wB97/6-31+G^** basis set level. The detonation performances of these derivatives were estimated by Kamlet-Jacobs equation. The thermodynamic properties of these compounds at different temperatures from 200K to 800K were obtained by statistic thermodynamics. The detonation properties and heat of formation of these 1, 2, 4, 5-tetrazine derivatives were also compared. Results show that the detonation velocity (D) and detonation pressure (p) have good linear correlation with the numbers of nitrogen, and their ΔH_f are between 527.49 kJ·mol^-1and 1122.53 kJ·mol^-1 and the detonation velocities are between 5.59 and 8.65 km·s^-1. The values of the standard heat capacity (C_{p, m}), standard molar entropy (S_m) and the standard enthalpy (H_m) gradually increase with the temperature. The compounds T7(C₂N₇H₂) and T72(C₂N₁₀H₂) may be considered as potential candidates for energetic materials.