Theoretically, were designed and optimized by Density Functional Theory (DFT), the itaconic acid (IA), sodium vinyl sulphonate (VS) and aconitic acid (AA) singles molecules. Also, its corresponding interactions as pairs IA-VS, IA-AA and VS-AA for a better comprehension of constituents in the molecular design of the new terpolymer (labeled as PIAVSAA). Besides, the mineral scales calcium carbonate (CaCO3) and calcium sulfate (CaSO4) also were designed by computational chemistry. Attributable to the energy values obtained, PIAVSAA terpolymer promise an efficient capture of calcium ions of the scale phase better than commercial chemicals derived from acrylic acid. Experimentally, and to evaluate the anti-scale activity, were carried tests that demonstrate the capability of the new PIAVSAA to control inorganic scales problems that may become an impediment to production and avoid the plugging of the production tubing, assuring oil production.