According to the surface electronic potential distribution of the compound hIL-6/hIL-6R and gp130 was analyzed by the program Delphi, the space conformation of the tertiary compound hIL-6·hIL-6R·gp130 is studied with Docking method. The stable structure of the tertiary compound is obtained during the optimization with molecular mechanics and molecular dynamics at normal temperature. The binding domain of the stable compound was discussed by intermolecular force(including Van der Waals force, hydrogen bond, salt link, etc) and reaction free energy theory. The results showed that the surface of gp130 enriches negative charges whereas the compound hIL-6/hIL-6R positive charges, gp130 combines hIL-6/hIL-6R with surface electrostatic interaction for transduction signal, helix-C, loopBC, loopCD in hIL-6 participate in the interaction with the regions loopEF,linker, loopA′B′, loopB′C′, loopD′E′in gp130, and the regions loopA′B′, β-strand E′ in hIL-6R are interacted with the regions loopA′B′, β-strand E′ in gp130.