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Linear–dendrite copolymers containing hyper branched poly(citric acid) and linear poly(ethylene glycol) blocks PCA–PEG–PCA are promising nonmaterial to use  in nanomedicine. To investigate their potential application in biological systems (especially for drug carries) ONIOM2 calculations were applied to study the nature of particular interactions between drug and the polymeric nanoparticles.   Binding energy (BE) and interaction energy (IE) analysis of these complexes allowed the fundamental features of the drug- the Linear– dendritic copolymers interactions to be assessed based on ONIOM method. The results show that they have weak interaction   and these complexes have relatively low stability and so PCA-PEG-PCA copolymers can use to as drug delivery.