Abstract. The subject of the research in this paper includes theoretical investigation of nanomaterials modeling in the field of pharmaceutical technology for biomedical application. This includes a very precise encapsulated drug delivery, on exactly defined place in the human tissue or organ and a disintegration of capsule -drug carrier, so that the medicament can start producing its effect. The goal of multidisciplinary researches with biocompatible molecular nanomaterials is to find the parameters and the possibilities to construct boundary surfaces that will, in interaction with biological environment, create such properties of nanolayers that are convenient for use for layers of drug carrier capsules, biochips and biomarkers. These layers should demonstrate controlled disintegration of structure, better dielectric properties, discrete luminescence and appropriate bioporosity as all these are the requirements of contemporary nanomedicine. The main advantage of the theoretical approach is the essential knowledge of the mechanisms that allow us to comprehend the experimental conditions that we have to fulfill to be able to get the desired results. The results achieved up to now by our research group in the application of the Green's function method on flat ultrathin films are promising for applications in the frame of optical core-shell models. This paper presents the review of our current achievement in the field of theoretical physics of exciton ultrathin films and possible ways to materialize the same in the field of nanopharmacy.